Deformation mechanism crossover and mechanical behaviour in nanocrystalline materials

We use molecular dynamics simulations to elucidate the transition with decreasing grain size from a dislocation- to a grain-boundary-based deformation mechanism in nanocrystalline fee metals. Our simulations reveal that this crossover is accompanied by a pronounced transition in the mechanical behaviour of the material; namely, at the grain size where the crossover occurs (the 'strongest size'), the strain rate under tensile elongation goes through a minimum. This simultaneous transition in both the deformation mechanism and the corresponding mechanical behaviour offers an explanation for the experimentally observed crossover in the yield strength of nanocrystalline materials, from Hall-Petch hardening to 'inverse Hall-Petch' softening.